Explore the Potential with AI-Driven Innovation
This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.
The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.
The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
Our top-notch dedicated system is used to design specialised libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Several key aspects differentiate our library:
partner
Reaxense
upacc
C9JRZ8
UPID:
AK1BF_HUMAN
Alternative names:
Estradiol 17-beta-dehydrogenase AKR1B15; Farnesol dehydrogenase; Testosterone 17beta-dehydrogenase
Alternative UPACC:
C9JRZ8; C9J3V2
Background:
Aldo-keto reductase family 1 member B15, also known as Estradiol 17-beta-dehydrogenase AKR1B15, Farnesol dehydrogenase, and Testosterone 17beta-dehydrogenase, plays a crucial role in the NADPH-dependent reduction of various carbonyl substrates. This includes aromatic aldehydes, alkenals, ketones, and alpha-dicarbonyl compounds. It exhibits significant enzymatic activity towards all-trans-retinal and 9-cis-retinal, indicating a potential physiological role in retinoid metabolism.
Therapeutic significance:
Understanding the role of Aldo-keto reductase family 1 member B15 could open doors to potential therapeutic strategies, especially in the context of retinoid metabolism and hormonal regulation.